Molecule card · MolClass #26790
24786716
24786716: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24786716Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26790
- InChIKey
- CMQXAJVJQMYVQC-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nncc(c1Cl)N2CCCC2
- Standard InChI
- InChI=1S/C8H10ClN3O/c9-7-6(5-10-11-8(7)13)12-3-1-2-4-12/h5H,1-4H2,(H,11,13)
- Stored Murcko scaffold
- n1ncc(cc1)N2CCCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 17411014#28151
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.638 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.719
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24786716